Plotting partial DOS with AbiPy

Running Abinit Python interfacing : Abipy ecosystem
1

Hi

I am using AbiPy to plot the DOS of a cementite (Fe3C) supercell using this example as a reference (https://abinit.github.io/abipy/gallery/plot_edos.html). AbiPy works great and the results agree with what is reported in the literature.
DOS

Currently, I am trying to plot the contribution of each element to the DOS (partial DOS’s, see e.g. figure 3 in Redirecting) but I have not found any information about how to do it.

Is that feature implemented in AbiPy?

Thanks!
Sebastián

2

Dear Sebastian,

There is a dedicated section of the forum for the AbiPy ecosystem. So I moved your question there.

Best,
Marcus

3

Currently, I am trying to plot the contribution of each element to the DOS (partial DOS’s, see e.g. figure 3 in Redirecting ) but I have not found any information about how to do it.

Is that feature implemented in AbiPy?

Yes, electronic fatbands and projected-DOS are supported by Abipy.

First of all, one has to perform a NSCF calculations in Abinit with prtdos 3 to produce a FATBANDS.nc file that
can be post-processed with AbiPy.
In Fig 3, they are computing the type-projected DOS so the NSCF calculations should be done on a k-mesh then one can call ncfile.plot_pjdos_typeview() to plot the type-projected DOS.

See this notebook for further info.

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